Calculation of drug-melanin binding energy using molecular modeling.
Conformational analysis and molecular graphics are used to model a representative melanin structure to estimate a chemical's in vitro affinity for melanin. The modelling data fit to a simple linear equation relative to a logarithmic transformation of the experimentally-derived binding data (r = 0.901). The goodness of fit, as evidenced by the F-statistic, F (1,14) = 60.09 (p = 0.000002), for the regression indicates that this technique gives an accurate representation of the interaction of these chemicals with melanin in vitro.
Raghavan
P R
PR
Preclinical Drug Metabolism, Ciba-Geigy Corp., Ardsley, New York 10502.
Zane
P A
PA
Tripp
S L
SL
D000818:Animals; D001665:Binding Sites; D002417:Cattle; D046911:Macromolecular Substances; D008433:Mathematics; D008543:Melanins / Q000378:metabolism*; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D004364:Pharmaceutical Preparations / Q000378:metabolism*; D013816:Thermodynamics
D046911:Macromolecular Substances; D008543:Melanins; D004364:Pharmaceutical Preparations